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Title: Titanium α-ω phase transformation pathway and a predicted metastable structure

A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.
Authors:
 [1] ;  [1]
  1. Ames Lab., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J 8867
Journal ID: ISSN 2469-9950; TRN: US1600739
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 02; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
OSTI Identifier:
1235242
Alternate Identifier(s):
OSTI ID: 1235633

Zarkevich, Nickolai A., and Johnson, Duane D.. Titanium α-ω phase transformation pathway and a predicted metastable structure. United States: N. p., Web. doi:10.1103/PhysRevB.93.020104.
Zarkevich, Nickolai A., & Johnson, Duane D.. Titanium α-ω phase transformation pathway and a predicted metastable structure. United States. doi:10.1103/PhysRevB.93.020104.
Zarkevich, Nickolai A., and Johnson, Duane D.. 2016. "Titanium α-ω phase transformation pathway and a predicted metastable structure". United States. doi:10.1103/PhysRevB.93.020104. https://www.osti.gov/servlets/purl/1235242.
@article{osti_1235242,
title = {Titanium α-ω phase transformation pathway and a predicted metastable structure},
author = {Zarkevich, Nickolai A. and Johnson, Duane D.},
abstractNote = {A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.},
doi = {10.1103/PhysRevB.93.020104},
journal = {Physical Review B},
number = 02,
volume = 93,
place = {United States},
year = {2016},
month = {1}
}

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